logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC02425408

 MMsINC code: MMs01250894
Type: Neutral
Formula: C18H18ClN3OS
SMILES:   Clc1ccc(-n2nc(c3cc(sc23)C(=O)NC2CCCC2)C)cc1
InChI:   InChI=1/C18H18ClN3OS/c1-11-15-10-16(17(23)20-13-4-2-3-5-13)24-18(15)22(21-11)14-8-6-12(19)7-9-14/h6-10,13H,2-5H2,1H3,(H,20,23)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=81.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.881 g/mol  logS: -6.10637  SlogP: 4.72122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044841  Sterimol/B1: 1.98516  Sterimol/B2: 3.39687  Sterimol/B3: 3.62897
  Sterimol/B4: 10.8896  Sterimol/L: 16.3498 
 
 Surface and Volume Properties
  Accessible surface: 612.743  Positive charged surface: 315.181  Negative charged surface: 291.885  Volume: 328.625
  Hydrophobic surface: 564.48  Hydrophilic surface: 48.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.